5P0T
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 76
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.286, 72.838, 52.696 |
Unit cell angles | 90.00, 109.38, 90.00 |
Refinement procedure
Resolution | 29.379 - 1.129 |
R-factor | 0.1316 |
Rwork | 0.131 |
R-free | 0.14610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.209 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.721 | 1.200 | |
High resolution limit [Å] | 1.130 | 3.380 | 1.130 |
Rmerge | 0.053 | 0.017 | 0.534 |
Rmeas | 0.061 | 0.020 | 0.624 |
Total number of observations | 487908 | ||
Number of reflections | 120304 | 4599 | 19315 |
<I/σ(I)> | 16.49 | 67.75 | 2.51 |
Completeness [%] | 99.7 | 99.4 | 99.3 |
Redundancy | 4.055 | ||
CC(1/2) | 0.999 | 0.999 | 0.778 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 76 with the SMILES code C1CCC2=C(C1)NC1=NC=NN1[C@H]2C1=CC=CC=C1 |